Chemical Components in the PDB

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9GK : Summary

Code

9GK

One-letter code

X

Molecule name

3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid

Formula

C19 H16 I N O4

Formal charge

0

Molecular weight

449.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O

IUPAC InChI

InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24)

IUPAC InChI key

SLRGCKWWQXFSSN-UHFFFAOYSA-N
9GK

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned